2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid

C27H24FN3O4 — CID 70819503

IUPAC2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)c(F)c3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C27H24FN3O4/c1-17(18-6-4-3-5-7-18)35-27(34)30-26-23(16-29-31(26)2)20-10-8-19(9-11-20)21-12-13-22(15-25(32)33)24(28)14-21/h3-14,16-17H,15H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyGCVRVLBPIWSBII-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.83
Rot. Bonds7

About 2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid

2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid (PubChem CID 70819503) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
PubChem CID70819503
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)c(F)c3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C27H24FN3O4/c1-17(18-6-4-3-5-7-18)35-27(34)30-26-23(16-29-31(26)2)20-10-8-19(9-11-20)21-12-13-22(15-25(32)33)24(28)14-21/h3-14,16-17H,15H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyGCVRVLBPIWSBII-UHFFFAOYSA-N
XLogP5.83
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid (CID 70819503) is 2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)c(F)c3)cc2)cnn1C)c1ccccc1.
What is the InChIKey of 2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid?
The InChIKey is GCVRVLBPIWSBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-17(18-6-4-3-5-7-18)35-27(34)30-26-23(16-29-31(26)2)20-10-8-19(9-11-20)21-12-13-22(15-25(32)33)24(28)14-21/h3-14,16-17H,15H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid?
2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid has a molecular weight of 473.50 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 70819503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).